8767
  -OEChem-10261508223D

 46 46  0     1  0  0  0  0  0999 V2000
    0.1945   -0.6955    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.5932    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -1.5751   -0.4787 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3851   -1.3217   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.4713    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -0.0024   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -2.9498   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -1.6947    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    1.2063   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    2.2393   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -0.7595    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.3624   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    2.2792    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    3.4206   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.3958   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.3180   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    1.1391    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -0.2874   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    1.1696    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0388    0.4562   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.8197   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -2.1432   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -1.3606   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -0.4750    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -2.1931    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.0218    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.0391   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -3.7584   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -3.0992   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -3.0462   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -2.6937    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.5966    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    1.2369   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.2477   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    1.3140    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    2.0151    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    1.6375    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    3.2955    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    3.3367   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    4.3471   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    3.4945   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.9020   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.6963    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593   -0.8433   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    1.7481    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242    0.4797   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8767

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
163
101
22
176
255
174
267
377
315
108
18
78
373
123
262
28
369
1
344
131
381
185
71
359
68
379
205
188
281
9
125
229
264
202
81
266
259
93
263
98
353
11
232
46
12
58
339
222
114
168
323
89
308
41
154
327
189
231
249
40
119
113
362
145
23
7
340
56
314
201
330
45
240
75
79
141
366
341
212
42
282
105
155
374
305
237
332
348
102
346
21
196
329
218
65
342
127
34
265
179
204
223
30
69
322
61
334
295
70
88
345
116
115
187
85
326
15
239
336
64
280
124
130
167
159
225
32
43
146
139
338
37
59
128
253
215
357
268
135
49
87
367
245
383
355
325
380
184
77
291
372
54
26
53
378
143
157
335
358
356
169
97
82
236
121
84
2
370
273
248
303
210
256
38
193
14
110
376
47
293
368
92
195
175
172
140
206
221
120
247
16
349
106
316
224
354
60
138
258
149
309
180
178
234
317
310
272
118
153
44
134
5
243
117
294
307
129
304
226
133
324
162
39
25
66
80
48
158
343
200
198
29
171
27
220
299
365
126
284
219
203
254
242
278
112
160
104
100
197
313
13
241
147
164
99
31
360
285
287
375
148
20
95
207
57
363
161
320
298
277
6
191
269
96
213
90
19
352
312
288
36
33
276
103
51
17
83
63
107
306
132
208
301
52
302
86
321
214
186
319
156
142
144
216
165
181
94
289
275
290
260
150
10
122
199
351
173
230
109
192
297
4
137
364
211
250
73
257
279
227
166
252
170
24
271
190
55
270
331
286
67
311
361
238
217
251
74
296
382
151
111
244
72
182
228
350
292
261
91
328
337
235
8
274
318
177
183
333
246
347
136
35
233
62
76
371
283
152
300
194
50
209

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.28
11 0.66
12 0.2
13 0.14
14 0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
33 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
6 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 13 14 hydrophobe
5 3 4 5 6 9 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000223F00000003

> <PUBCHEM_MMFF94_ENERGY>
32.5489

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 18341610395723485751
11595378 159 14996271513960812687
12633257 1 17750498728558500664
12670546 177 18413665807791563319
13402501 40 18186518800447988564
14251758 9 10879726398697647067
14251764 38 18263647440549118924
14251764 75 18118412979849469836
14528608 73 18411696595429947207
14681490 219 18342460318275644688
146900 427 17968661515012200779
14848178 96 18261956348747821680
1768 85 18262811794733119881
17834072 33 18273211997936552719
17844677 252 18269280067167520609
17959699 21 18411700984770531273
20554085 129 15502643898559574105
21033648 29 17095514076839872669
21315764 119 16845023294481136029
21475661 188 18115306808324443252
21860390 5 18412271631764231500
221357 26 18337956684414422084
22224240 67 8862643678916962222
23559900 14 18408326601060167746
3004659 81 17488744450480271862
3060560 45 18272936016713988182
3117164 225 7925096774731630887
474 4 18334574680820223640
495365 180 18272082851277267864
513532 50 17775571949127276188
5312625 73 18409449215285406491
53794403 172 18042133231064157564
633830 44 18338232661954533779
8509985 295 17968364694470697874

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
13.97
3.05
1.26
13.39
1.09
-0.08
4.49
2.46
-5.33
0.33
0.06
-0.1
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.474

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
